4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole

C17H14F3N3O — CID 162666489

IUPAC4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
SMILESCOc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C17H14F3N3O/c1-24-15-8-4-13(5-9-15)16-11-23(22-21-16)10-12-2-6-14(7-3-12)17(18,19)20/h2-9,11H,10H2,1H3
InChIKeySOTICHQWGIDNGX-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.02
Rot. Bonds4

About 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole

4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole (PubChem CID 162666489) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
PubChem CID162666489
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
SMILESCOc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C17H14F3N3O/c1-24-15-8-4-13(5-9-15)16-11-23(22-21-16)10-12-2-6-14(7-3-12)17(18,19)20/h2-9,11H,10H2,1H3
InChIKeySOTICHQWGIDNGX-UHFFFAOYSA-N
XLogP4.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
The IUPAC name of 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole (CID 162666489) is 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole is COc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
The InChIKey is SOTICHQWGIDNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-24-15-8-4-13(5-9-15)16-11-23(22-21-16)10-12-2-6-14(7-3-12)17(18,19)20/h2-9,11H,10H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole?
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole has a molecular weight of 333.31 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole is sourced from PubChem (CID 162666489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).